Metabolite Nateglinide metabolite M1
- Name
- Nateglinide metabolite M1
- Description
- Not Available
- Structure
Structure for Nateglinide metabolite M1
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 333.422
Monoisotopic: 333.194008357 - Chemical Formula
- C19H27NO4
- InChI Key
- IUMHIIXPABZGRF-YTPLPTRZSA-N
- InChI
- InChI=1S/C19H27NO4/c1-19(2,24)15-10-8-14(9-11-15)17(21)20-16(18(22)23)12-13-6-4-3-5-7-13/h3-7,14-16,24H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t14-,15?,16-/m1/s1
- IUPAC Name
- (2R)-2-{[4-(2-hydroxypropan-2-yl)cyclohexyl]formamido}-3-phenylpropanoic acid
- SMILES
- CC(C)(O)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.56178 predictedDeepCCS 1.0 (2019) [M+H]+ 180.91978 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.94904 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.035 mg/mL ALOGPS logP 2.47 ALOGPS logP 2.64 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.84 Chemaxon pKa (Strongest Basic) -0.68 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.63 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 91.22 m3·mol-1 Chemaxon Polarizability 37.18 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon